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Mg7HgRh4

Alexandria ALEX

Alex-ID: agm003668698 · 空间群: C2/m (#12)

基础信息

化学式
Mg7HgRh4
Alex-ID
agm003668698
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
227.27
ų
晶胞参数 a
4.8455
Å
晶胞参数 b
7.8608
Å
晶胞参数 c
6.7605
Å
α 角
77.90
°
β 角
69.00
°
γ 角
72.05
°

组成

元素组成(原子分数)
组成信息
化学式
Mg7HgRh4
Mg
7.00 · 58.3%
Hg
1.00 · 8.3%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2553
eV/atom
形成能
-0.1730
eV/atom
校正后总能量
-43.0050
eV
原始总能量
-43.0050
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
5.0524
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

Mg2Rh Mg5HgRh4 Mg2HgRh

计算时间

2022-04-20 11:24:49.441710

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003668698).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003668698
data_agm003668698
_cell_length_a     4.84552
_cell_length_b     7.86078
_cell_length_c     6.76047
_cell_angle_alpha  77.90401
_cell_angle_beta   68.99980
_cell_angle_gamma  72.04869
_cell_volume       227.26857
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.78121 0.86972 0.56786 1.00000
  Mg2 Mg 0.21879 0.13028 0.43214 1.00000
  Mg3 Mg 0.06879 0.64081 0.22160 1.00000
  Mg4 Mg 0.93121 0.35919 0.77840 1.00000
  Mg5 Mg 0.32286 0.61971 0.73458 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.67714 0.38029 0.26542 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.56562 0.21950 0.64926 1.00000
  Rh2 Rh 0.43438 0.78050 0.35074 1.00000
  Rh3 Rh 0.69280 0.65210 0.96230 1.00000
  Rh4 Rh 0.30720 0.34790 0.03770 1.00000
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